2-[(4Z)-4-(1-bromoethylidene)-5-oxooxolan-3-yl]acetaldehyde

C8H9BrO3 — CID 11020786

IUPAC2-[(4Z)-4-(1-bromoethylidene)-5-oxooxolan-3-yl]acetaldehyde
SMILESC/C(Br)=C1/C(=O)OCC1CC=O
InChIInChI=1S/C8H9BrO3/c1-5(9)7-6(2-3-10)4-12-8(7)11/h3,6H,2,4H2,1H3/b7-5-
InChIKeyZHAKMWFZSYAKGU-ALCCZGGFSA-N
MW233.06 g/mol
LogP1.42
Rot. Bonds2

About 2-[(4Z)-4-(1-bromoethylidene)-5-oxooxolan-3-yl]acetaldehyde

2-[(4Z)-4-(1-bromoethylidene)-5-oxooxolan-3-yl]acetaldehyde (PubChem CID 11020786) has the molecular formula C8H9BrO3 and a molecular weight of 233.06 g/mol. Its IUPAC name is 2-[(4Z)-4-(1-bromoethylidene)-5-oxooxolan-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4Z)-4-(1-bromoethylidene)-5-oxooxolan-3-yl]acetaldehyde
PubChem CID11020786
Molecular FormulaC8H9BrO3
Molecular Weight233.06 g/mol
Exact Mass231.97
IUPAC Name2-[(4Z)-4-(1-bromoethylidene)-5-oxooxolan-3-yl]acetaldehyde
SMILESC/C(Br)=C1/C(=O)OCC1CC=O
InChIInChI=1S/C8H9BrO3/c1-5(9)7-6(2-3-10)4-12-8(7)11/h3,6H,2,4H2,1H3/b7-5-
InChIKeyZHAKMWFZSYAKGU-ALCCZGGFSA-N
XLogP1.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R)-3-Ethylidene-4-(2-oxoethyl)tetrahydrofuran-2-one
CID 10080588
2-[(4Z)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetaldehyde
CID 15811727
[(1Z)-1-[2-oxo-4-(2-oxoethyl)oxolan-3-ylidene]ethyl] acetate
CID 138982628
(3Z)-4-[1-bromo-2-(2,3-dibromopropoxy)ethyl]-3-(1-bromoethylidene)oxolan-2-one
CID 11756205
(3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-methyloxolan-2-one
CID 9994812
2-[(3S,4E)-4-ethylidene-5-oxooxolan-3-yl]acetaldehyde
CID 10397025
ethyl (2Z)-2-(1-bromoethylidene)-5-oxopentanoate
CID 57338875
2-[(4E)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetaldehyde
CID 101165950
2-[(3S,4Z)-4-ethylidene-5-oxooxolan-3-yl]acetaldehyde
CID 102379210
(3R,4Z)-4-Ethylidenetetrahydro-5-oxo-3-furanacetaldehyde
CID 155893522
2-[(4Z)-4-ethylidene-5-oxooxolan-3-yl]acetaldehyde
CID 167996304

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-(1-bromoethylidene)-5-oxooxolan-3-yl]acetaldehyde?
The IUPAC name of 2-[(4Z)-4-(1-bromoethylidene)-5-oxooxolan-3-yl]acetaldehyde (CID 11020786) is 2-[(4Z)-4-(1-bromoethylidene)-5-oxooxolan-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(4Z)-4-(1-bromoethylidene)-5-oxooxolan-3-yl]acetaldehyde?
The canonical SMILES for 2-[(4Z)-4-(1-bromoethylidene)-5-oxooxolan-3-yl]acetaldehyde is C/C(Br)=C1/C(=O)OCC1CC=O.
What is the InChIKey of 2-[(4Z)-4-(1-bromoethylidene)-5-oxooxolan-3-yl]acetaldehyde?
The InChIKey is ZHAKMWFZSYAKGU-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H9BrO3/c1-5(9)7-6(2-3-10)4-12-8(7)11/h3,6H,2,4H2,1H3/b7-5-.
What are the key properties of 2-[(4Z)-4-(1-bromoethylidene)-5-oxooxolan-3-yl]acetaldehyde?
2-[(4Z)-4-(1-bromoethylidene)-5-oxooxolan-3-yl]acetaldehyde has a molecular weight of 233.06 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-(1-bromoethylidene)-5-oxooxolan-3-yl]acetaldehyde is sourced from PubChem (CID 11020786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).